MMsINC Database Search


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MMsINC code: MMs01991876

Type: Ionized
Formula: C₁₈H₁₁NO₇-2

SMILES:

Oc1ccc(cc1)CC(N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O)C(=O)[O-]

InChI:

InChI=1/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/p-2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2368 kcal/mol

Physical Properties
Molecular Weight: 353.286 g/mol	logS: -3.88829	SlogP: -1.28713	Reactive groups: 0

Topological Properties
Globularity: 0.199766	Sterimol/B1: 3.46105	Sterimol/B2: 4.77049	Sterimol/B3: 5.31652
Sterimol/B4: 6.63014	Sterimol/L: 13.4218

Surface and Volume Properties
Accessible surface: 537.71	Positive charged surface: 231.658	Negative charged surface: 306.052	Volume: 299
Hydrophobic surface: 267.606	Hydrophilic surface: 270.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01991875
IFLAB-ZINC02479579